2331218
  -OEChem-05231309162D

 55 57  0     0  0  0  0  0  0999 V2000
    6.3301   -0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    5.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    3.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    4.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    6.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 38  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2331218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADIzhmAYzBIPABECIAqlSkAKCCAAkIAAIiAHODMiOZjKEtT+XOSjs1hOYqYeYl8IOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(furan-2-carbonyl)-N-[1-(3-isopropenylphenyl)-1-methyl-ethyl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-furanyl(oxo)methyl]-N-[2-[3-(1-methylethenyl)phenyl]propan-2-yl]-1-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME>
4-(furan-2-carbonyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(furan-2-ylcarbonyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-furoyl)-N-[1-(3-isopropenylphenyl)-1-methyl-ethyl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O3/c1-16(2)17-7-5-8-18(15-17)22(3,4)23-21(27)25-12-10-24(11-13-25)20(26)19-9-6-14-28-19/h5-9,14-15H,1,10-13H2,2-4H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XYVXKFPUBOQIIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
381.205242

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.46808

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1=CC(=CC=C1)C(C)(C)NC(=O)N2CCN(CC2)C(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C1=CC(=CC=C1)C(C)(C)NC(=O)N2CCN(CC2)C(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.205242

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  18  8
17  19  8
18  21  8
19  22  8
20  24  8
21  22  8
24  25  8
25  27  8
3  20  8
3  27  8

$$$$